Support multi character chain labels in CIF output format (#99)

mittinatten · Mar 15, 2024 · 89de8c8 · 89de8c8
1 parent e6783ae
commit 89de8c8
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/src/cif.cc b/src/cif.cc
@@ -603,7 +603,7 @@ populate_freesasa_result_vectors(gemmi::cif::Table &table, freesasa_node *result
                 append_freesasa_rsa_residue_to_block(table.bloc, residue);
                 atom = freesasa_node_children(residue);
                 while (atom) {
-                    auto cName = std::string(1, freesasa_node_atom_chain(atom));
+                    auto cName = std::string(freesasa_node_atom_chain(atom));
                     // TODO figure out why this returns decimal string sometimes
                     auto rNum = std::to_string(std::atoi(freesasa_node_atom_residue_number(atom)));
                     auto rName = freesasa_node_atom_residue_name(atom);

diff --git a/src/freesasa.h b/src/freesasa.h
@@ -1670,7 +1670,7 @@ freesasa_node_atom_residue_name(const freesasa_node *node);
 
     @ingroup node
  */
-char freesasa_node_atom_chain(const freesasa_node *node);
+char* freesasa_node_atom_chain(const freesasa_node *node);
 
 /**
     Residue number.

diff --git a/src/node.c b/src/node.c
@@ -14,7 +14,7 @@ struct atom_properties {
     int is_bb;
     double radius;
     char *pdb_line;
-    char chain;
+    char *chain;
     char *res_number;
     char *res_name;
 };
@@ -231,7 +231,7 @@ node_atom(const freesasa_structure *structure,
     atom->properties.atom.is_polar = freesasa_structure_atom_class(structure, atom_index) == FREESASA_ATOM_POLAR;
     atom->properties.atom.is_bb = freesasa_atom_is_backbone(atom->name);
     atom->properties.atom.radius = freesasa_structure_atom_radius(structure, atom_index);
-    atom->properties.atom.chain = freesasa_structure_atom_chain(structure, atom_index);
+    atom->properties.atom.chain = freesasa_structure_atom_chain_lcl(structure, atom_index);
 
     atom->properties.atom.res_number = strdup(freesasa_structure_atom_res_number(structure, atom_index));
     if (atom->properties.atom.res_number == NULL) {
@@ -590,7 +590,7 @@ freesasa_node_atom_residue_name(const freesasa_node *node)
     return node->properties.atom.res_name;
 }
 
-char freesasa_node_atom_chain(const freesasa_node *node)
+char* freesasa_node_atom_chain(const freesasa_node *node)
 {
     assert(node->type == FREESASA_NODE_ATOM);
     return node->properties.atom.chain;